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%% Sample TeX file for the HRMS Dijon 2023 abstracts
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\documentclass[11pt]{article}

\usepackage{hrms}  %% Page settings, style ... for the HRMS abstract book.

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\title{MICROSOLVATION OF 3-METHYLCATECHOL WITH WATER:\\ A THEORETICAL AND ROTATIONAL SPECTROSCOPIC STUDY}

%% Note that \author and \address macros must be paired.
%% The names of authors must also appear IN CAPITALS.
%% The name(s) of author(s) presenting the work is(are) usually underlined.

\author{\FirstName ARSH S. \LastName HAZRAH,
  \FirstName ARAN \LastName INSAUSTI,
    \FirstName JIARUI \LastName MA,
	  \FirstName MOHAMAD H. \LastName AL-JABIRI,
	    \FirstName YUNJIE \LastName XU, and
		  \underline{\FirstName WOLFGANG \LastName J\"{A}GER}}
\address{Department of Chemistry, University of Alberta, Edmonton, AB, CANADA  T6G 2G2}

%% The \FirstName and \LastName macros are mandatory for each author
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%% Place below other \usepackage{ ... }, if you need other packages.
%% See http://www.tug.org/texlive/doc.html for a description of available packages.

%% The macros below will change the page head and foot.
%% Please, do not modify the content of the \fancyhead macro nor the \fancyfoot line.
\usepackage{fancyhdr}
\pagestyle{fancy}
\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
  Aug. 28 - Sept. 1, 2023}}}
\fancyfoot[C]{}
\renewcommand{\headrulewidth}{0.6pt}
\renewcommand{\footrulewidth}{0.6pt}

%% The hyperref package allows to include hyperlinks in a document.
%% See the instructions for abstract submission for more details.
%% WARNING: Make sure that this package comes LAST since it re-defines many LaTeX macros.
\usepackage[colorlinks=true,urlcolor=blue,linkcolor=blue,citecolor=blue]{hyperref}
\voffset -.65 cm

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\category {4,11}
\begin{document}

\maketitle  %% This will also build the list of author(s) and addresse(s).

%% Index macro(s): see the abstract samples and the instructions
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%% Place the body of your abstract below.
Biomass burning events, such as forest fires, can influence Earth's climate system by releasing complex 
mixtures of volatile organic compounds. In a forest fire, lignin, an organic polymer and a major 
component of wood, undergoes pyrolysis resulting in the direct release of substituted catechols,\textsuperscript{1} which 
contribute to the formation of secondary organic aerosol.\textsuperscript{2} An example is 3-methylcatechol (3MC), which 
can be photo-oxidized or aggregate with other atmospherically relevant molecules, such as water, to 
form small molecular clusters or hydrates. These hydrates play an important role in the early phases of 
aerosol particle formation, and their study can provide valuable thermodynamic data for modelling.\par 
We measured rotational spectra of hydrates of 3-methylcatechol with a broadband chirped-pulse Fourier 
transform microwave spectrometer in the 2-6 GHz range.\textsuperscript{3} Grimme's Conformer-Rotamer Ensemble Sampling 
Tool (CREST)\textsuperscript{4} was used to identify possible conformers of the hydrates to aid the spectral assignments.
Transitions of several hydrates, 3MC-(H\textsubscript{2}O)\textsubscript{n=1-5}, could be assigned in the experimental spectrum. For 
the monohydrate and dihydrate, splittings of rotational transitions into quartets were observed. These 
splittings are a consequence of the methyl internal rotation and the proton exchange motion of the water 
molecule. Methyl internal rotation splittings are still present for the tri-, tetra-, and pentahydrate, 
but a splitting attributable to a proton exchange motion is no longer observed.\par 
Interpretation of the results allowed us to identify a preferred solvation pathway which will be 
described and rationalized with the help of non-covalent interactions analyses.\textsuperscript{5} \\ \\
\textsuperscript{1} M. Asmadi, H. Kawamoto and S. Saka, \textit{J. Anal. Appl. Pyrolysis}, 2011, 92, 88.\\
\textsuperscript{2} C. Coeur-Tourneur, A. Tomas, A. Guilloteau, F. Henry, F. Ledoux, N. Visez, V. Riffault, J. C. Wenger 
and Y. Bedjanian, \textit{Atmos. Environ.}, 2009, 43, 2360.\\
\textsuperscript{3} N. A. Seifert, J. Thomas, W. J\"{a}ger and Y. Xu, \textit{Phys. Chem. Chem. Phys.}, 2018, 20, 27630. \\
\textsuperscript{4} P. Pracht, F. Bohle and S. Grimme, \textit{Phys. Chem. Chem. Phys.}, 2020, 22, 7169.\\
\textsuperscript{5} J. Contreras-Garc\'{i}a, E. R. Johnson, S. Keinan, R. Chaudret, J.-P. Piquemal, D. N. Beratan and 
W. Yang, \textit{J. Chem. Theory Comput.}, 2011, 7, 625.
\end{document}
